(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one

C74H82O11Si — CID 101077482

IUPAC(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one
SMILESCOc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@@]1(C[C@](C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)C2=O
InChIInChI=1S/C74H82O11Si/c1-51-66(79-47-53-30-18-11-19-31-53)62(78-46-52-28-16-10-17-29-52)45-61(83-51)58-40-41-59-64(69(58)80-48-54-32-20-12-21-33-54)68(77-9)60-44-63-74(85-72(5,6)84-63,70(75)65(60)67(59)76-8)50-73(7,81-49-55-34-22-13-23-35-55)42-43-82-86(71(2,3)4,56-36-24-14-25-37-56)57-38-26-15-27-39-57/h10-41,51,61-63,66H,42-50H2,1-9H3/t51-,61-,62-,63-,66-,73+,74-/m1/s1
InChIKeyOFVMULOUNRBAGU-OJWSHSFHSA-N
MW1175.55 g/mol
LogP14.42
Rot. Bonds23

About (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one

(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one (PubChem CID 101077482) has the molecular formula C74H82O11Si and a molecular weight of 1175.55 g/mol. Its IUPAC name is (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one.

Molecular Properties

Compound Name(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one
PubChem CID101077482
Molecular FormulaC74H82O11Si
Molecular Weight1175.55 g/mol
Exact Mass1174.56
IUPAC Name(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one
SMILESCOc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@@]1(C[C@](C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)C2=O
InChIInChI=1S/C74H82O11Si/c1-51-66(79-47-53-30-18-11-19-31-53)62(78-46-52-28-16-10-17-29-52)45-61(83-51)58-40-41-59-64(69(58)80-48-54-32-20-12-21-33-54)68(77-9)60-44-63-74(85-72(5,6)84-63,70(75)65(60)67(59)76-8)50-73(7,81-49-55-34-22-13-23-35-55)42-43-82-86(71(2,3)4,56-36-24-14-25-37-56)57-38-26-15-27-39-57/h10-41,51,61-63,66H,42-50H2,1-9H3/t51-,61-,62-,63-,66-,73+,74-/m1/s1
InChIKeyOFVMULOUNRBAGU-OJWSHSFHSA-N
XLogP14.42
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.55
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal
CID 11457294
(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one
CID 11491516
3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one
CID 11763433
tert-butyl-diphenyl-[[(2R,3S,5R)-5-phenyl-3-phenylmethoxyoxolan-2-yl]methoxy]silane
CID 102482306
[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 42624752
(5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxypiperidin-2-one
CID 101261245
[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 164669923
CID 91298006
CID 91298006
tert-butyl-diphenyl-[[(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methoxy]silane
CID 11592982
(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
CID 122224826
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535

Frequently Asked Questions

What is the IUPAC name of (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one?
The IUPAC name of (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one (CID 101077482) is (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one.
What is the SMILES notation for (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one?
The canonical SMILES for (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one is COc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@@]1(C[C@](C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)C2=O.
What is the InChIKey of (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one?
The InChIKey is OFVMULOUNRBAGU-OJWSHSFHSA-N. The full InChI is InChI=1S/C74H82O11Si/c1-51-66(79-47-53-30-18-11-19-31-53)62(78-46-52-28-16-10-17-29-52)45-61(83-51)58-40-41-59-64(69(58)80-48-54-32-20-12-21-33-54)68(77-9)60-44-63-74(85-72(5,6)84-63,70(75)65(60)67(59)76-8)50-73(7,81-49-55-34-22-13-23-35-55)42-43-82-86(71(2,3)4,56-36-24-14-25-37-56)57-38-26-15-27-39-57/h10-41,51,61-63,66H,42-50H2,1-9H3/t51-,61-,62-,63-,66-,73+,74-/m1/s1.
What are the key properties of (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one?
(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one has a molecular weight of 1175.55 g/mol, XLogP of 14.42, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one is sourced from PubChem (CID 101077482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).